3RK1

'X-ray crystal Structure of the putative N-type ATP pyrophosphatase (PF0828) in complex with ATP from Pyrococcus furiosus, Northeast Structural Genomics Consortium Target PfR23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-30
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97905
Spacegroup name	P 21 21 21
Unit cell lengths	58.979, 64.072, 140.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.880 - 2.300
R-factor	0.203
Rwork	0.203
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rjz
RMSD bond length	0.008
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	CNS (1.2 & XtalView)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.085	0.331
Number of reflections	45097
<I/σ(I)>	15	2.9
Completeness [%]	98.3	91.8
Redundancy	3.7	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Protein solution: 10 mM Tris (pH 7.5), 100 mM sodium chloride, 5 mM DTT, 0.02% NaN3, and 5mM ATP. Reservoir solution: 100mM Tris (pH 8.5), 300mM (NH4)HPO4 and 1% (w/v) PEG8000., VAPOR DIFFUSION, SITTING DROP, temperature 291K